Related papers: Bloch's theorem in orbital-density-dependent funct…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
We calculate correlation functions of exactly-solvable one-dimensional flat-band models by utilizing the "molecular-orbital" representation. The models considered in this paper have a gapped ground state with flat-band being fully occupied,…
Two-dimensional van der Waals heterostructures can be engineered into artificial superlattices that host flat bands with significant Berry curvature and provide a favorable environment for the emergence of novel electron dynamics. In…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
Bloch's theorem was a major milestone that established the principle of bandgaps in crystals. Although it was once believed that bandgaps could form only under conditions of periodicity and long-range correlations for Bloch's theorem, this…
The purpose of this paper is to show the relationship in all dimensions between the structural (diffraction pattern) aspect of tilings (described by \v{C}ech cohomology of the tiling space) and the spectral properties (of Hamiltonians…
We report the Bose-Einstein condensate (BEC) in the Bloch bands with off-diagonal periodic potential (ODPP), which simultaneously plays the role of spin-orbit coupling (SOC) and Zeeman field. This model can be realized using two independent…
Power-free integers and related lattice subsets give rise to interesting dynamical systems. They are revisited from a spectral perspective, in the setting of the Halmos--von Neumann theorem. With respect to the natural patch frequency…
We systematically derive the dissipationless quantum kinetic equation for a multi-band free fermionic system with U(1) symmetry. Using the Moyal product formalism, we fully band-diagonalize the dynamics. Expanding to the second order in…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
In a semiconductor superlattice with long scattering times, damping of Bloch oscillations due to scattering is so small that nonlinearities may compensate it and Bloch oscillations persist even in the hydrodynamic regime. To demonstrate…
We investigate the electronic properties in the Bloch electron on a square lattice with vacancies in the uniform magnetic field. We show that a single vacancy site introduced to the system creates a defect energy level in every single…
Elastic metamaterials may exhibit band gaps at wavelengths far exceeding feature sizes. This is attributed to local resonances of embedded or branching substructures. In branched configurations, such as a pillared plate, waves propagating…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We analyze the influence of the Mg concentration on several important properties of the band structure of ZnMgO alloys in wurtzite structure using ab initio calculations. For this purpose, the band structure for finite concentrations is…
We investigate the spectral properties of one-dimensional lattices with position-dependent hopping amplitudes and on-site potentials that are smooth bounded functions of position. We find an exact integral form for the density of states…
Topological properties lie at the heart of many fascinating phenomena in solid state systems such as quantum Hall systems or Chern insulators. The topology can be captured by the distribution of Berry curvature, which describes the geometry…
Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…